1-chloro-4-(2-chloroethylsulfonyl)benzene

C8H8Cl2O2S — CID 27745

IUPAC1-chloro-4-(2-chloroethylsulfonyl)benzene
SMILESO=S(=O)(CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C8H8Cl2O2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyKXQHTLXSDBXWNB-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.35
Rot. Bonds3

About 1-chloro-4-(2-chloroethylsulfonyl)benzene

1-chloro-4-(2-chloroethylsulfonyl)benzene (PubChem CID 27745) has the molecular formula C8H8Cl2O2S and a molecular weight of 239.12 g/mol. Its IUPAC name is 1-chloro-4-(2-chloroethylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-chloroethylsulfonyl)benzene
PubChem CID27745
Molecular FormulaC8H8Cl2O2S
Molecular Weight239.12 g/mol
Exact Mass237.96
IUPAC Name1-chloro-4-(2-chloroethylsulfonyl)benzene
SMILESO=S(=O)(CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C8H8Cl2O2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyKXQHTLXSDBXWNB-UHFFFAOYSA-N
XLogP2.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-chloroethylsulfonyl)benzene?
The IUPAC name of 1-chloro-4-(2-chloroethylsulfonyl)benzene (CID 27745) is 1-chloro-4-(2-chloroethylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-chloroethylsulfonyl)benzene?
The canonical SMILES for 1-chloro-4-(2-chloroethylsulfonyl)benzene is O=S(=O)(CCCl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-chloroethylsulfonyl)benzene?
The InChIKey is KXQHTLXSDBXWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2.
What are the key properties of 1-chloro-4-(2-chloroethylsulfonyl)benzene?
1-chloro-4-(2-chloroethylsulfonyl)benzene has a molecular weight of 239.12 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-chloroethylsulfonyl)benzene is sourced from PubChem (CID 27745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).